About N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide (PubChem CID 141482493) has the molecular formula C29H29ClF3N5O3
and a molecular weight of 588.03 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide.
Molecular Properties
| Compound Name | N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide |
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| PubChem CID | 141482493 |
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| Molecular Formula | C29H29ClF3N5O3 |
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| Molecular Weight | 588.03 g/mol |
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| Exact Mass | 587.19 |
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| IUPAC Name | N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide |
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| SMILES | CC(Oc1ccnc(Nc2cnn(CC(C)(C)O)c2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1 |
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| InChI | InChI=1S/C29H29ClF3N5O3/c1-18(41-23-9-10-34-26(13-23)37-22-15-36-38(16-22)17-28(2,3)40)20-5-4-6-21(12-20)27(39)35-14-19-7-8-25(30)24(11-19)29(31,32)33/h4-13,15-16,18,40H,14,17H2,1-3H3,(H,34,37)(H,35,39) |
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| InChIKey | NRPGVXXIVNGVKK-UHFFFAOYSA-N |
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| XLogP | 6.53 |
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| TPSA | 101.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.03 |
| LogP ≤ 5 | 6.53 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide (CID 141482493) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide is CC(Oc1ccnc(Nc2cnn(CC(C)(C)O)c2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide?
The InChIKey is NRPGVXXIVNGVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O3/c1-18(41-23-9-10-34-26(13-23)37-22-15-36-38(16-22)17-28(2,3)40)20-5-4-6-21(12-20)27(39)35-14-19-7-8-25(30)24(11-19)29(31,32)33/h4-13,15-16,18,40H,14,17H2,1-3H3,(H,34,37)(H,35,39).
What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide has a molecular weight of 588.03 g/mol, XLogP of 6.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide is sourced from PubChem (CID 141482493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).